MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate

	Properties	Image
MNX_ID	MNXM10165
reference	chebi:26376
formula	C₁₄H₁₁N₆O₃
global charge	-1
mol weight	311.281
InChIKey	JOAQINSXLLMRCV-UHFFFAOYSA-M
InChI	InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)/p-1
SMILES	NC1=NC2=NC=C(CNC3=CC=C(C(=O)[O-])C=C3)N=C2C(O)=N1

MNX internals

InChI (mnx)	InChI=1/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
SMILES (mnx)	[CH:1]1=[CH:3][C:8]([NH:16][CH2:5][C:9]2=[CH:6][N:17]=[C:11]3[C:10](=[N:18]2)[C:12]([OH:21])=[N:20][C:14](=[NH:15])[NH:19]3)=[CH:4][CH:2]=[C:7]1[C:13]([OH:22])=[O:23]

Parent-child relations graph

Occurences in reactions	#reac
in my sandbox	0
in MNXref (generic)	2
in models (compartimentalized)	0

Similar chemical compounds in external resources
Identifier	Description
CHEBI:26376 chebi:26376 JOAQINSXLLMRCV-UHFFFAOYSA-M	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate
CHEBI:40856 chebi:40856 JOAQINSXLLMRCV-UHFFFAOYSA-O	2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium 2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-METHYL]-4-HYDROXY-PTERIDIN-1-IUM 2-amino-6-{[(4-carboxyphenyl)amino]methyl}-4-hydroxypteridin-1-ium PTERIC ACID
CHEBI:27623 chebi:27623 JOAQINSXLLMRCV-UHFFFAOYSA-N	4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid 4-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid PTEROIC ACID Pteroic acid p-((2-amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid
CHEBI:37066 chebi:37066 JOAQINSXLLMRCV-UHFFFAOYSA-N	4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid 4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
CHEBI:37078 chebi:37078 JOAQINSXLLMRCV-UHFFFAOYSA-M	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoate
CHEBI:37055 chebi:37055 JOAQINSXLLMRCV-UHFFFAOYSA-N	4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid 4-{[(2-amino-3,4-dihydro-4-oxopteridin-6-yl)methyl]amino}benzoic acid 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid pteroic acid
sabiork.compound:9686 sabiorkM:9686 kegg.compound:C07582 keggC:C07582 JOAQINSXLLMRCV-UHFFFAOYSA-N	Pteroic acid
hmdb:HMDB0256914 JOAQINSXLLMRCV-UHFFFAOYSA-N	Pteroic acid 4-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoate 4-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoic acid Pteroate p-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoate p-((2-Amino-4-hydroxy-6-pteridylmethyl)amino)benzoic acid pteroic acid
seed.compound:cpd04749 seedM:cpd04749 JOAQINSXLLMRCV-UHFFFAOYSA-M	Pteroic acid 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate pteroate
CHEBI:38793 chebi:38793	pteroate
metacyc.compound:PTEROATE metacycM:PTEROATE JOAQINSXLLMRCV-UHFFFAOYSA-M	pteroate 4-{[(2-amino-4-hydroxypteridin-6-yl)methyl]amino}benzoate
CHEBI:38794 chebi:38794	pteroic acid Pteroic acid Pteroinsaeure
chebi:26378 chebi:37053 chebi:37074 chebi:40849 chebi:45142 chebi:8628 keggC:M_C07582 seedM:M_cpd04749	secondary/obsolete/fantasy identifier